This dataverse is a collection of the School of Chemistry, Chemical Engineering and Biotechnology’s research data.
The School of CCEB integrated the Division on Chemistry and Biological Chemistry from the School of Physical & Mathematical Sciences (SPMS) with the School of Chemical and Biomedical Engineering (SCBE).

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31 to 40 of 7,463 Results
Figure S2b.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 20.8 KB - MD5: a5fbd4dff735e1dd00f0ddf682522632
Figure S3.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 49.3 KB - MD5: 573ffa4ea300ee746cd2762b3590bebc
Figure S4a.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 28.6 KB - MD5: f8c1f202538a7512d0dff8a1aec8c4f0
Figure S4b.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 697.4 KB - MD5: 89ae5fea95c5c57a3b3bc3e9ad868c2b
Figure S5.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 23.3 KB - MD5: 4794fb2acc18072888c512d63fe0798a
Figure S6a.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 44.6 KB - MD5: 97e139ac1817ba11986d5aab2a7b0342
Figure S6b.opju
Aug 27, 2026 - Replication Data for: Ultrafast Coherent Vibrational Dynamics and Structural Rearrangement Following Photodetachment of the Aqueous Adenine Anion
Unknown - 28.1 KB - MD5: 9a4b9828cf4d6fe9146ca0b64a53fdf9
Case_Study_0_BN-1_Manuscript.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 3.4 GB - MD5: 5efe0e8485b56b5f33f2eb5db17830c8
Main manuscript dataset containing naphthalimide conformers, Gaussian calculations, conformational searches, scheduler files, and analysis workbooks.
Case_Study_A_BN1-SI.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 48.7 MB - MD5: 2c273b3b289794db250d92e08b417d5e
Case Study A dataset containing locally excited (LE) and charge/electron-transfer (CT/ET) calculations performed using M06-2X. Comparison with the ωB97X-D results reported in the main text enables assessment of functional dependence. Despite small numerical differences, the relat...
Case_Study_B_BODIPY_Benchmarking.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 734.4 MB - MD5: 3af8811e82af72ec743e3c5e02c56dda
BODIPY–aniline benchmarking calculations comparing density functionals, basis sets, and mixed-functional workflows.
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